Compound Detail

CHEMBL228768

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2cc[nH]c32)cc(Br)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL228768
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTKXVRYVYTZMPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.3

MW (Da)

4.17

ALogP

HBA

HBD

93.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.8

IC50 1 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	EC50	7.8	7.8	16.0	2
NCI-H1299 CHEMBL612255	EC50	7.28	7.28	53.0	1
HCT-116 CHEMBL394	EC50	7.16	7.16	69.0	1
SNU-398 CHEMBL614454	EC50	7.07	7.07	86.0	1
Tubulin CHEMBL2095182	IC50	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	EC50	=	16.0	nM	7.8	Apoptosis inducing activity in human T47D cells by caspase activation assay	17497765
T47D	EC50	=	16.0	nM	7.8	Induction of apoptosis in human T47D cells assessed as caspase activation after ...	18197614
NCI-H1299	EC50	=	53.0	nM	7.28	Apoptosis inducing activity in human H1299 cells by caspase activation assay	17497765
HCT-116	EC50	=	69.0	nM	7.16	Induction of apoptosis in human HCT116 cells assessed as caspase activation afte...	18197614
SNU-398	EC50	=	86.0	nM	7.07	Induction of apoptosis in human SNU398 cells assessed as caspase activation afte...	18197614
Tubulin	IC50	=	900.0	nM	6.05	Inhibition of tubulin polymerization	17497765

PubMed	DOI	Target Context	# Activities
17497765	10.1021/jm070216c	T47D	2
17497765	10.1021/jm070216c	NCI-H1299	1
17497765	10.1021/jm070216c	Tubulin	1
17497765	10.1021/jm070216c	NON-PROTEIN TARGET	1
18197614	10.1021/jm7010657	T47D	1
18197614	10.1021/jm7010657	HCT-116	1
18197614	10.1021/jm7010657	SNU-398	1

Data from ChEMBL 36 via Core Engine